2-chloro-N-[4-(trifluoromethyl)phenyl]-7H-purin-6-amine

C12H7ClF3N5 — CID 104787085

IUPAC2-chloro-N-[4-(trifluoromethyl)phenyl]-7H-purin-6-amine
SMILESFC(F)(F)c1ccc(Nc2nc(Cl)nc3nc[nH]c23)cc1
InChIInChI=1S/C12H7ClF3N5/c13-11-20-9-8(17-5-18-9)10(21-11)19-7-3-1-6(2-4-7)12(14,15)16/h1-5H,(H2,17,18,19,20,21)
InChIKeyXKZIUDULTXXPOV-UHFFFAOYSA-N
MW313.67 g/mol
LogP3.77
Rot. Bonds2

About 2-chloro-N-[4-(trifluoromethyl)phenyl]-7H-purin-6-amine

2-chloro-N-[4-(trifluoromethyl)phenyl]-7H-purin-6-amine (PubChem CID 104787085) has the molecular formula C12H7ClF3N5 and a molecular weight of 313.67 g/mol. Its IUPAC name is 2-chloro-N-[4-(trifluoromethyl)phenyl]-7H-purin-6-amine.

Molecular Properties

Compound Name2-chloro-N-[4-(trifluoromethyl)phenyl]-7H-purin-6-amine
PubChem CID104787085
Molecular FormulaC12H7ClF3N5
Molecular Weight313.67 g/mol
Exact Mass313.03
IUPAC Name2-chloro-N-[4-(trifluoromethyl)phenyl]-7H-purin-6-amine
SMILESFC(F)(F)c1ccc(Nc2nc(Cl)nc3nc[nH]c23)cc1
InChIInChI=1S/C12H7ClF3N5/c13-11-20-9-8(17-5-18-9)10(21-11)19-7-3-1-6(2-4-7)12(14,15)16/h1-5H,(H2,17,18,19,20,21)
InChIKeyXKZIUDULTXXPOV-UHFFFAOYSA-N
XLogP3.77
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.67
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-pyridin-4-yl-7H-purin-6-amine
CID 155102926
2-chloro-N-(3-chloro-4-fluorophenyl)-7H-purin-6-amine
CID 113442631
2-chloro-N-(4-propylphenyl)-7H-purin-6-amine
CID 104787158
4-[(2-chloro-7H-purin-6-yl)amino]benzene-1,2-dicarbonitrile
CID 107792395
N-(4-bromo-3-iodophenyl)-2-chloro-7H-purin-6-amine
CID 114261164
2-chloro-N-(4-chloro-3-methoxyphenyl)-7H-purin-6-amine
CID 107622624
6-N-(4-chlorophenyl)-7H-purine-2,6-diamine
CID 14091121
2-chloro-N-(2,4,6-trifluorophenyl)-7H-purin-6-amine
CID 104787396
N-(2-bromophenyl)-2-chloro-7H-purin-6-amine
CID 25168953
2-chloro-N-(2,6-difluoro-3-methylphenyl)-7H-purin-6-amine
CID 104787449
2-chloro-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 22692746
2-chloro-N-(3-propan-2-ylphenyl)-7H-purin-6-amine
CID 104787073

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(trifluoromethyl)phenyl]-7H-purin-6-amine?
The IUPAC name of 2-chloro-N-[4-(trifluoromethyl)phenyl]-7H-purin-6-amine (CID 104787085) is 2-chloro-N-[4-(trifluoromethyl)phenyl]-7H-purin-6-amine.
What is the SMILES notation for 2-chloro-N-[4-(trifluoromethyl)phenyl]-7H-purin-6-amine?
The canonical SMILES for 2-chloro-N-[4-(trifluoromethyl)phenyl]-7H-purin-6-amine is FC(F)(F)c1ccc(Nc2nc(Cl)nc3nc[nH]c23)cc1.
What is the InChIKey of 2-chloro-N-[4-(trifluoromethyl)phenyl]-7H-purin-6-amine?
The InChIKey is XKZIUDULTXXPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3N5/c13-11-20-9-8(17-5-18-9)10(21-11)19-7-3-1-6(2-4-7)12(14,15)16/h1-5H,(H2,17,18,19,20,21).
What are the key properties of 2-chloro-N-[4-(trifluoromethyl)phenyl]-7H-purin-6-amine?
2-chloro-N-[4-(trifluoromethyl)phenyl]-7H-purin-6-amine has a molecular weight of 313.67 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(trifluoromethyl)phenyl]-7H-purin-6-amine is sourced from PubChem (CID 104787085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).